Chemical ID: 7209912

c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2)OCC#N
Chemical ID:
7209912
Name [?]:
4-[5-[[2-(cyanomethoxy)phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2)OCC#N
InChi [?]:
InChI=1/C19H13N3O4S/c20-9-10-26-15-4-2-1-3-13(15)11-16-17(23)22-19(27-16)21-14-7-5-12(6-8-14)18(24)25/h1-8,11H,10H2,(H,24,25)(H,21,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,18,15,19,26,25,7,17,5,14,4,8,9,20,12,27,13,11,10,21,22,24,23/E:(5,6)(7,8)(24,25)/rA:27nCCCCCCCCCONCNCCCCCCCOO-SOCCN/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s4;s24;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H12N3O4S-
All Atoms:39
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-30.2975
Area:594.664
Solvation:-45.1642
Coulombic:-40.345
Bond Count [?]
All:29
Single:18
Double:10
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:378.382
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.63
LogP (Chemaxon):3.36

Name Annotations

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Descriptor Annotations

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